For first time, an experimental and computational study has been conducted to define a
structural model for the CASH gel forming in alkali-activated slag (AAS) pastes that would …

The General Utility Lattice Program (gulp) has been extended to include the ability to
simulate polymers and surfaces, as well as adding many other new features, and the current …

A new empirical pairwise potential model for ionic and semi-ionic oxides has been
developed. Its transferability and reliability have been demonstrated by testing the potentials …

Auxetic behavior in zeolitic cage structures is predicted here using molecular modeling
calculations and explained by the “rotating squares” mechanism shown in the Figure. These …

The elastic properties of the most important phases present in cement pastes have been
studied by force field atomistic methods. Calculations reproduce the mechanical properties …

A program has been developed for the derivation of empirical interatomic potentials, with
particular regard to ionic materials and the use of shell models, incorporating two new …

Computer modelling techniques have been used to examine the mechanistic features of
oxygen ion transport in the La8Sr2Si6O26 and La9. 33Si6O26 apatite-oxides at the atomic …

Auxetics (ie systems with negative Poisson's ratios) exhibit the unexpected feature of
becoming fatter when stretched and narrower when compressed. This property is highly …

We investigate the energetics of Si island formation in Si-substituted aluminophosphate
molecular sieves. Lattice energy calculations confirm the stability of clusters (or islands) …

Molecular dynamics simulations of pure silica, sodium silicate, and soda-lime silicate
glasses have been carried out using a developed potential that includes polarization effects …